N-(1-hydroxybutan-2-yl)-3-(2-methoxyphenyl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 459751
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: C(=O)(N(Cc1cnccc1)C(CO)CC)c1cc(c2c(OC)cccc2)ccc1
• Canonical SMILES: CCC(N(C(=O)c1cccc(c1)c1ccccc1OC)Cc1cccnc1)CO
• InChI: InChI=1S/C24H26N2O3/c1-3-21(17-27)26(16-18-8-7-13-25-15-18)24(28)20-10-6-9-19(14-20)22-11-4-5-12-23(22)29-2/h4-15,21,27H,3,16-17H2,1-2H3
• InChIKey: VYQIVGIUMNHFJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-3-(2-methoxyphenyl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-3-(2-methoxyphenyl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-[1-(hydroxymethyl)propyl]-2'-methoxy-N-(pyridin-3-ylmethyl)biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4443371
• LogD (pH = 7.4): 3.5155792
• Log P: 3.5165884
• 摩尔折射率: 114.22 cm^3
• 极化性: 45.16742 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.29
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8